5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one

C13H9N3O3 — CID 116832856

IUPAC5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(Cc1ccncn1)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H9N3O3/c17-11(6-9-3-4-14-7-15-9)8-1-2-12-10(5-8)16-13(18)19-12/h1-5,7H,6H2,(H,16,18)
InChIKeyBMLUWSIZBLSPGF-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.34
Rot. Bonds3

About 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one

5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116832856) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one
PubChem CID116832856
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(Cc1ccncn1)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H9N3O3/c17-11(6-9-3-4-14-7-15-9)8-1-2-12-10(5-8)16-13(18)19-12/h1-5,7H,6H2,(H,16,18)
InChIKeyBMLUWSIZBLSPGF-UHFFFAOYSA-N
XLogP1.34
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
CID 116826348
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
6-[2-(4,5-dihydro-1H-imidazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
CID 116826203
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917021
5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one
CID 116863919
6-ethoxy-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
CID 87015454
5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one
CID 90053957
4-benzamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38468547
5-(2-pyrazin-2-ylacetyl)-1,3-dihydrobenzimidazol-2-one
CID 116832745
1-amino-3-pyrimidin-4-ylpropan-2-one
CID 177333601

Frequently Asked Questions

What is the IUPAC name of 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one (CID 116832856) is 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one is O=C(Cc1ccncn1)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is BMLUWSIZBLSPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-11(6-9-3-4-14-7-15-9)8-1-2-12-10(5-8)16-13(18)19-12/h1-5,7H,6H2,(H,16,18).
What are the key properties of 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one?
5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 255.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyrimidin-4-ylacetyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116832856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).